REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 12e8_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE VVRSGASVKL ScTASGFNIK DYYIHWVKQR PEKGLEWIGW DATA SEQUENCE IPEIGDTEYV PKFQGKATMT ADTSSNTAYL QLTSEDTAVY YcNAGHDYDF DATA SEQUENCE PYWGQGTLVT VSAAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.581 176.600 -0.031 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 2 V N 1.818 121.661 119.914 -0.117 0.000 2.540 2 V HA 0.078 4.198 4.120 0.000 0.000 0.297 2 V C 0.384 176.396 176.094 -0.137 0.000 1.024 2 V CA 1.025 63.173 62.300 -0.252 0.000 1.105 2 V CB 0.388 31.697 31.823 -0.858 0.000 0.938 2 V HN 0.435 nan 8.190 nan 0.000 0.482 3 Q N 4.061 123.884 119.800 0.038 0.000 2.340 3 Q HA 0.508 4.848 4.340 0.000 0.000 0.276 3 Q C -2.175 173.908 176.000 0.139 0.000 1.048 3 Q CA -0.936 54.910 55.803 0.072 0.000 0.832 3 Q CB 2.177 30.943 28.738 0.047 0.000 1.373 3 Q HN 0.529 nan 8.270 nan 0.000 0.409 4 L N 3.426 124.720 121.223 0.117 0.000 2.298 4 L HA 0.422 4.762 4.340 0.000 0.000 0.284 4 L C -0.845 176.054 176.870 0.048 0.000 1.013 4 L CA -0.084 54.804 54.840 0.080 0.000 0.824 4 L CB 1.410 43.520 42.059 0.085 0.000 1.221 4 L HN 0.642 nan 8.230 nan 0.000 0.418 5 Q N 3.134 122.943 119.800 0.015 0.000 2.347 5 Q HA 0.468 4.808 4.340 0.000 0.000 0.262 5 Q C -1.053 174.952 176.000 0.008 0.000 0.980 5 Q CA -0.244 55.569 55.803 0.017 0.000 0.867 5 Q CB 1.240 29.983 28.738 0.009 0.000 1.242 5 Q HN 0.574 nan 8.270 nan 0.000 0.453 6 Q N 1.396 121.212 119.800 0.027 0.000 2.205 6 Q HA 0.506 4.846 4.340 0.000 0.000 0.249 6 Q C -0.280 175.750 176.000 0.049 0.000 0.948 6 Q CA -0.779 55.049 55.803 0.042 0.000 0.895 6 Q CB 1.529 30.301 28.738 0.057 0.000 1.249 6 Q HN 0.859 nan 8.270 nan 0.000 0.458 7 S N -0.060 115.681 115.700 0.067 0.000 2.589 7 S HA 0.364 4.834 4.470 0.000 0.000 0.265 7 S C 0.550 175.179 174.600 0.048 0.000 1.342 7 S CA -0.555 57.679 58.200 0.057 0.000 1.005 7 S CB 0.554 63.797 63.200 0.071 0.000 0.909 7 S HN 0.710 nan 8.310 nan 0.000 0.555 8 G N -0.104 108.717 108.800 0.036 0.000 2.667 8 G HA2 0.486 4.446 3.960 0.000 0.000 0.250 8 G HA3 0.486 4.446 3.960 0.000 0.000 0.250 8 G C 0.257 175.174 174.900 0.029 0.000 1.212 8 G CA -0.462 44.654 45.100 0.026 0.000 0.874 8 G HN 1.246 nan 8.290 nan 0.000 0.561 9 A N 0.264 123.097 122.820 0.022 0.000 2.531 9 A HA 0.446 4.766 4.320 0.000 0.000 0.236 9 A C 0.381 177.980 177.584 0.024 0.000 1.062 9 A CA 0.227 52.280 52.037 0.027 0.000 0.760 9 A CB 0.185 19.195 19.000 0.017 0.000 0.995 9 A HN 0.589 nan 8.150 nan 0.000 0.501 10 E N 1.150 121.371 120.200 0.035 0.000 2.248 10 E HA 0.461 4.811 4.350 0.000 0.000 0.267 10 E C -1.483 175.145 176.600 0.047 0.000 0.877 10 E CA -0.724 55.695 56.400 0.032 0.000 0.759 10 E CB 2.078 31.794 29.700 0.026 0.000 1.182 10 E HN 0.276 nan 8.360 nan 0.000 0.418 11 V N 2.876 122.817 119.914 0.044 0.000 2.334 11 V HA 0.278 4.398 4.120 0.000 0.000 0.281 11 V C 0.110 176.263 176.094 0.100 0.000 1.016 11 V CA -0.708 61.637 62.300 0.075 0.000 0.832 11 V CB 1.246 33.084 31.823 0.026 0.000 0.999 11 V HN 0.513 nan 8.190 nan 0.000 0.439 12 V N 3.182 123.167 119.914 0.118 0.000 2.960 12 V HA 0.713 4.833 4.120 0.000 0.000 0.315 12 V C -0.208 175.955 176.094 0.114 0.000 1.087 12 V CA -1.272 61.086 62.300 0.096 0.000 0.982 12 V CB 2.038 33.893 31.823 0.053 0.000 1.039 12 V HN 0.754 nan 8.190 nan 0.000 0.437 13 R N 1.714 122.262 120.500 0.079 0.000 2.441 13 R HA 0.500 4.840 4.340 0.000 0.000 0.284 13 R C 0.279 176.596 176.300 0.028 0.000 1.070 13 R CA -0.251 55.881 56.100 0.053 0.000 1.047 13 R CB 1.106 31.426 30.300 0.034 0.000 1.016 13 R HN 0.882 nan 8.270 nan 0.000 0.477 14 S N 1.115 116.822 115.700 0.011 0.000 2.552 14 S HA 0.184 4.654 4.470 0.000 0.000 0.289 14 S C 1.335 175.931 174.600 -0.006 0.000 1.304 14 S CA 0.900 59.102 58.200 0.002 0.000 1.063 14 S CB 0.935 64.127 63.200 -0.014 0.000 0.848 14 S HN 0.935 nan 8.310 nan 0.000 0.499 15 G N 1.180 109.976 108.800 -0.007 0.000 2.241 15 G HA2 -0.188 3.772 3.960 0.000 0.000 0.244 15 G HA3 -0.188 3.772 3.960 0.000 0.000 0.244 15 G C 0.305 175.196 174.900 -0.016 0.000 0.998 15 G CA 0.215 45.306 45.100 -0.014 0.000 0.621 15 G HN 1.130 nan 8.290 nan 0.000 0.519 16 A N -0.270 122.544 122.820 -0.011 0.000 2.336 16 A HA 0.881 5.201 4.320 0.000 0.000 0.278 16 A C 0.686 178.255 177.584 -0.027 0.000 1.371 16 A CA 0.988 53.015 52.037 -0.016 0.000 0.842 16 A CB 0.603 19.599 19.000 -0.006 0.000 1.363 16 A HN 1.208 nan 8.150 nan 0.000 0.517 17 S N -2.535 113.145 115.700 -0.035 0.000 2.599 17 S HA 0.668 5.138 4.470 0.000 0.000 0.287 17 S C -1.239 173.327 174.600 -0.057 0.000 1.105 17 S CA -0.454 57.714 58.200 -0.055 0.000 0.899 17 S CB 1.714 64.876 63.200 -0.064 0.000 1.100 17 S HN 1.249 nan 8.310 nan 0.000 0.482 18 V N 1.507 121.371 119.914 -0.084 0.000 2.932 18 V HA 0.645 4.765 4.120 0.000 0.000 0.307 18 V C -1.654 174.369 176.094 -0.118 0.000 1.147 18 V CA -0.658 61.592 62.300 -0.084 0.000 0.951 18 V CB 2.122 33.899 31.823 -0.076 0.000 1.031 18 V HN 0.841 nan 8.190 nan 0.000 0.426 19 K N 5.173 125.522 120.400 -0.086 0.000 2.450 19 K HA 0.656 4.976 4.320 0.000 0.000 0.257 19 K C -1.700 174.888 176.600 -0.020 0.000 0.953 19 K CA -0.641 55.597 56.287 -0.080 0.000 0.844 19 K CB 1.383 33.844 32.500 -0.066 0.000 1.103 19 K HN 0.509 nan 8.250 nan 0.000 0.429 20 L N 2.679 123.864 121.223 -0.064 0.000 2.343 20 L HA 0.418 4.758 4.340 0.000 0.000 0.275 20 L C 0.162 177.125 176.870 0.154 0.000 1.056 20 L CA -0.023 54.828 54.840 0.019 0.000 0.804 20 L CB 1.514 43.538 42.059 -0.058 0.000 1.203 20 L HN 0.743 nan 8.230 nan 0.000 0.440 21 S N 0.615 116.422 115.700 0.179 0.000 2.607 21 S HA 0.737 5.207 4.470 0.000 0.000 0.303 21 S C -0.714 173.941 174.600 0.091 0.000 1.086 21 S CA -0.804 57.427 58.200 0.052 0.000 0.995 21 S CB 1.796 65.007 63.200 0.018 0.000 1.084 21 S HN 0.737 nan 8.310 nan 0.000 0.507 22 c N 2.812 121.385 118.600 -0.046 0.000 2.571 22 c HA 0.697 5.268 4.570 0.000 0.000 0.343 22 c C -0.535 173.472 174.090 -0.138 0.000 1.082 22 c CA -0.071 56.218 56.329 -0.067 0.000 1.339 22 c CB -0.149 42.271 42.510 -0.151 0.000 1.893 22 c HN 0.968 nan 8.230 nan 0.000 0.445 23 T N 5.104 119.595 114.554 -0.105 0.000 2.771 23 T HA 0.666 5.016 4.350 0.000 0.000 0.281 23 T C 0.242 174.871 174.700 -0.117 0.000 0.982 23 T CA -0.105 61.924 62.100 -0.117 0.000 0.978 23 T CB 1.429 70.249 68.868 -0.079 0.000 0.930 23 T HN 1.065 nan 8.240 nan 0.000 0.447 24 A N 3.151 125.851 122.820 -0.201 0.000 2.309 24 A HA 0.736 5.056 4.320 0.000 0.000 0.298 24 A C 0.431 177.866 177.584 -0.248 0.000 1.165 24 A CA -0.662 51.196 52.037 -0.298 0.000 0.821 24 A CB 0.332 18.886 19.000 -0.743 0.000 1.102 24 A HN 0.904 nan 8.150 nan 0.000 0.500 25 S N 0.779 116.405 115.700 -0.122 0.000 2.569 25 S HA 0.715 5.185 4.470 0.000 0.000 0.280 25 S C 0.598 175.225 174.600 0.045 0.000 1.111 25 S CA 0.138 58.302 58.200 -0.059 0.000 0.887 25 S CB 1.379 64.567 63.200 -0.021 0.000 1.095 25 S HN 2.583 nan 8.310 nan 0.000 0.476 26 G N 0.546 109.364 108.800 0.030 0.000 2.212 26 G HA2 -0.149 3.811 3.960 0.000 0.000 0.266 26 G HA3 -0.149 3.811 3.960 0.000 0.000 0.266 26 G C -0.137 174.862 174.900 0.166 0.000 0.978 26 G CA 0.903 46.049 45.100 0.077 0.000 0.632 26 G HN 2.057 nan 8.290 nan 0.000 0.537 27 F N -1.444 118.428 119.950 -0.130 0.000 2.817 27 F HA 0.737 5.264 4.527 0.000 0.000 0.317 27 F C -1.390 174.346 175.800 -0.106 0.000 1.168 27 F CA -2.065 55.858 58.000 -0.129 0.000 0.911 27 F CB 0.464 39.320 39.000 -0.239 0.000 1.337 27 F HN -0.071 nan 8.300 nan 0.000 0.464 28 N N 2.108 120.681 118.700 -0.212 0.000 2.372 28 N HA 0.399 5.139 4.740 0.000 0.000 0.291 28 N C 0.912 176.285 175.510 -0.230 0.000 1.024 28 N CA -0.374 52.526 53.050 -0.251 0.000 0.873 28 N CB 2.336 40.821 38.487 -0.004 0.000 1.206 28 N HN 0.918 nan 8.380 nan 0.000 0.486 29 I N -0.781 119.604 120.570 -0.309 0.000 2.928 29 I HA -0.036 4.134 4.170 0.000 0.000 0.266 29 I C 1.969 178.214 176.117 0.213 0.000 1.234 29 I CA 0.728 61.976 61.300 -0.087 0.000 1.483 29 I CB 0.097 38.017 38.000 -0.133 0.000 1.097 29 I HN 0.387 nan 8.210 nan 0.000 0.455 30 K N 1.674 122.175 120.400 0.169 0.000 2.089 30 K HA -0.222 4.098 4.320 0.000 0.000 0.210 30 K C 0.745 177.500 176.600 0.258 0.000 1.048 30 K CA 2.238 58.641 56.287 0.193 0.000 0.926 30 K CB -0.079 32.503 32.500 0.137 0.000 0.714 30 K HN 0.413 nan 8.250 nan 0.000 0.448 31 D N -0.587 120.011 120.400 0.331 0.000 2.395 31 D HA 0.068 4.708 4.640 0.000 0.000 0.226 31 D C -0.735 175.610 176.300 0.075 0.000 1.146 31 D CA 0.259 54.387 54.000 0.214 0.000 0.830 31 D CB 0.071 40.970 40.800 0.166 0.000 0.958 31 D HN 0.125 nan 8.370 nan 0.000 0.501 32 Y N -0.565 119.851 120.300 0.193 0.000 2.630 32 Y HA 0.362 4.912 4.550 0.000 0.000 0.337 32 Y C -0.260 175.815 175.900 0.291 0.000 1.051 32 Y CA -1.118 57.083 58.100 0.169 0.000 1.121 32 Y CB 1.050 39.649 38.460 0.232 0.000 1.299 32 Y HN -0.165 nan 8.280 nan 0.000 0.498 33 Y N 1.988 122.410 120.300 0.204 0.000 2.341 33 Y HA 0.399 4.949 4.550 0.000 0.000 0.337 33 Y C -0.447 175.609 175.900 0.259 0.000 1.014 33 Y CA -1.856 56.305 58.100 0.102 0.000 1.111 33 Y CB 1.033 39.399 38.460 -0.157 0.000 1.194 33 Y HN 0.234 nan 8.280 nan 0.000 0.462 34 I N 5.038 125.810 120.570 0.336 0.000 2.321 34 I HA 0.231 4.401 4.170 0.000 0.000 0.291 34 I C 0.264 176.494 176.117 0.187 0.000 0.998 34 I CA -0.629 60.813 61.300 0.238 0.000 1.227 34 I CB 0.305 38.390 38.000 0.143 0.000 1.368 34 I HN 0.565 nan 8.210 nan 0.000 0.466 35 H N 4.430 123.536 119.070 0.060 0.000 2.616 35 H HA 0.386 4.942 4.556 0.000 0.000 0.353 35 H C -1.311 173.881 175.328 -0.227 0.000 1.170 35 H CA -0.592 55.523 56.048 0.112 0.000 1.212 35 H CB 2.108 32.070 29.762 0.334 0.000 1.653 35 H HN 0.456 nan 8.280 nan 0.000 0.537 36 W N 1.220 122.527 121.300 0.013 0.000 2.702 36 W HA 0.426 5.086 4.660 -0.000 0.000 0.331 36 W C -0.670 175.824 176.519 -0.041 0.000 1.049 36 W CA -0.735 56.593 57.345 -0.029 0.000 1.230 36 W CB 1.855 31.283 29.460 -0.053 0.000 1.408 36 W HN 0.332 nan 8.180 nan 0.000 0.492 37 V N 2.326 122.394 119.914 0.257 0.000 2.760 37 V HA 0.619 4.739 4.120 0.000 0.000 0.309 37 V C -0.989 175.274 176.094 0.281 0.000 1.077 37 V CA -1.281 61.167 62.300 0.248 0.000 0.910 37 V CB 1.697 33.667 31.823 0.246 0.000 1.008 37 V HN 0.546 nan 8.190 nan 0.000 0.424 38 K N 4.090 124.580 120.400 0.150 0.000 2.130 38 K HA 0.590 4.910 4.320 0.000 0.000 0.268 38 K C -0.794 175.837 176.600 0.052 0.000 0.983 38 K CA -0.617 55.633 56.287 -0.062 0.000 0.893 38 K CB 1.626 34.066 32.500 -0.100 0.000 1.066 38 K HN 0.935 nan 8.250 nan 0.000 0.450 39 Q N 3.916 123.701 119.800 -0.025 0.000 2.337 39 Q HA 0.253 4.593 4.340 0.000 0.000 0.264 39 Q C -1.358 174.648 176.000 0.011 0.000 1.007 39 Q CA -0.713 55.135 55.803 0.075 0.000 0.727 39 Q CB 1.144 30.007 28.738 0.208 0.000 1.256 39 Q HN 0.544 nan 8.270 nan 0.000 0.467 40 R N 3.359 123.880 120.500 0.034 0.000 2.531 40 R HA 0.380 4.720 4.340 0.000 0.000 0.273 40 R C -2.354 173.977 176.300 0.051 0.000 1.070 40 R CA -1.714 54.408 56.100 0.037 0.000 1.112 40 R CB 0.181 30.515 30.300 0.056 0.000 1.049 40 R HN 0.429 nan 8.270 nan 0.000 0.508 41 P HA -0.090 nan 4.420 nan 0.000 0.262 41 P C -0.699 176.634 177.300 0.055 0.000 1.182 41 P CA 0.668 63.803 63.100 0.058 0.000 0.761 41 P CB 0.439 32.178 31.700 0.065 0.000 0.795 42 E N -0.059 120.172 120.200 0.052 0.000 2.791 42 E HA -0.228 4.122 4.350 0.000 0.000 0.271 42 E C -0.307 176.322 176.600 0.047 0.000 1.044 42 E CA 1.254 57.682 56.400 0.046 0.000 0.814 42 E CB -1.825 27.901 29.700 0.044 0.000 1.400 42 E HN 0.616 nan 8.360 nan 0.000 0.423 43 K N -0.791 119.641 120.400 0.053 0.000 2.509 43 K HA 0.631 4.951 4.320 0.000 0.000 0.266 43 K C 0.497 177.136 176.600 0.066 0.000 0.987 43 K CA -0.384 55.938 56.287 0.058 0.000 0.868 43 K CB 1.970 34.508 32.500 0.064 0.000 1.421 43 K HN 0.038 nan 8.250 nan 0.000 0.444 44 G N 0.803 109.646 108.800 0.072 0.000 2.572 44 G HA2 0.342 4.302 3.960 0.000 0.000 0.261 44 G HA3 0.342 4.302 3.960 0.000 0.000 0.261 44 G C -0.128 174.839 174.900 0.111 0.000 1.197 44 G CA -0.721 44.427 45.100 0.080 0.000 0.870 44 G HN 0.382 nan 8.290 nan 0.000 0.548 45 L N 0.712 122.009 121.223 0.123 0.000 2.490 45 L HA 0.214 4.554 4.340 0.000 0.000 0.274 45 L C 0.629 177.629 176.870 0.216 0.000 1.201 45 L CA 0.249 55.193 54.840 0.174 0.000 0.869 45 L CB 0.435 42.604 42.059 0.184 0.000 1.123 45 L HN 0.689 nan 8.230 nan 0.000 0.484 46 E N 2.779 123.132 120.200 0.255 0.000 2.224 46 E HA 0.163 4.513 4.350 0.000 0.000 0.265 46 E C -1.368 175.470 176.600 0.396 0.000 0.878 46 E CA -0.936 55.661 56.400 0.327 0.000 0.759 46 E CB 1.224 31.122 29.700 0.330 0.000 1.164 46 E HN 0.464 nan 8.360 nan 0.000 0.414 47 W N 4.934 126.375 121.300 0.234 0.000 2.210 47 W HA 0.197 4.857 4.660 -0.000 0.000 0.330 47 W C -0.043 176.611 176.519 0.224 0.000 1.334 47 W CA -0.097 57.386 57.345 0.230 0.000 1.227 47 W CB 0.560 30.182 29.460 0.270 0.000 1.178 47 W HN 0.711 nan 8.180 nan 0.000 0.560 48 I N 4.220 124.596 120.570 -0.323 0.000 3.039 48 I HA 0.367 4.537 4.170 0.000 0.000 0.270 48 I C 1.394 177.076 176.117 -0.724 0.000 1.150 48 I CA 0.828 61.800 61.300 -0.547 0.000 1.448 48 I CB -0.372 37.261 38.000 -0.612 0.000 1.197 48 I HN 0.612 nan 8.210 nan 0.000 0.450 49 G N 0.133 108.224 108.800 -1.180 0.000 2.356 49 G HA2 0.131 4.091 3.960 0.000 0.000 0.288 49 G HA3 0.131 4.091 3.960 0.000 0.000 0.288 49 G C -2.242 172.341 174.900 -0.528 0.000 1.302 49 G CA -0.489 43.867 45.100 -1.241 0.000 0.887 49 G HN 0.205 nan 8.290 nan 0.000 0.521 50 W N -0.849 120.162 121.300 -0.482 0.000 3.032 50 W HA 0.857 5.517 4.660 -0.000 0.000 0.341 50 W C -1.037 175.246 176.519 -0.393 0.000 1.202 50 W CA -1.017 56.074 57.345 -0.423 0.000 1.132 50 W CB 1.170 30.199 29.460 -0.718 0.000 1.465 50 W HN 0.868 nan 8.180 nan 0.000 0.576 51 I N 0.449 121.113 120.570 0.155 0.000 4.300 51 I HA 0.544 4.714 4.170 0.000 0.000 0.225 51 I C -2.302 173.972 176.117 0.261 0.000 0.969 51 I CA -1.975 59.368 61.300 0.071 0.000 1.550 51 I CB 2.290 40.320 38.000 0.050 0.000 1.257 51 I HN 0.161 nan 8.210 nan 0.000 0.395 52 P HA 0.187 nan 4.420 nan 0.000 0.489 52 P C 0.108 177.487 177.300 0.131 0.000 1.217 52 P CA -0.131 63.058 63.100 0.148 0.000 2.035 52 P CB 0.743 32.531 31.700 0.146 0.000 1.397 53 E N 1.169 121.461 120.200 0.153 0.000 2.107 53 E HA -0.077 4.273 4.350 0.000 0.000 0.191 53 E C 1.415 178.079 176.600 0.107 0.000 0.982 53 E CA 1.339 57.817 56.400 0.130 0.000 0.809 53 E CB -0.049 29.740 29.700 0.148 0.000 0.756 53 E HN 0.228 nan 8.360 nan 0.000 0.459 54 I N -5.355 115.283 120.570 0.114 0.000 4.227 54 I HA 0.493 4.663 4.170 0.000 0.000 0.334 54 I C 1.333 177.491 176.117 0.068 0.000 1.341 54 I CA 0.419 61.772 61.300 0.088 0.000 1.123 54 I CB 1.141 39.199 38.000 0.096 0.000 1.097 54 I HN 0.199 nan 8.210 nan 0.000 0.399 55 G N 1.494 110.337 108.800 0.072 0.000 2.199 55 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 55 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 55 G C -0.244 174.656 174.900 0.000 0.000 0.982 55 G CA 0.343 45.468 45.100 0.043 0.000 0.632 55 G HN 0.473 nan 8.290 nan 0.000 0.529 56 D N 1.700 122.103 120.400 0.005 0.000 2.455 56 D HA 0.485 5.125 4.640 0.000 0.000 0.241 56 D C 1.045 177.183 176.300 -0.270 0.000 1.138 56 D CA 1.491 55.443 54.000 -0.080 0.000 0.877 56 D CB 1.064 41.866 40.800 0.005 0.000 1.187 56 D HN 0.596 nan 8.370 nan 0.000 0.451 57 T N -0.690 113.589 114.554 -0.458 0.000 2.916 57 T HA 0.633 4.983 4.350 0.000 0.000 0.292 57 T C -0.586 173.466 174.700 -1.080 0.000 1.055 57 T CA -1.042 60.571 62.100 -0.812 0.000 1.009 57 T CB 2.322 70.789 68.868 -0.669 0.000 1.118 57 T HN 0.277 nan 8.240 nan 0.000 0.497 58 E N 1.218 120.526 120.200 -1.486 0.000 2.274 58 E HA 0.421 4.771 4.350 0.000 0.000 0.269 58 E C -1.769 174.215 176.600 -1.026 0.000 0.891 58 E CA -0.712 55.015 56.400 -1.123 0.000 0.784 58 E CB 1.439 30.451 29.700 -1.146 0.000 1.225 58 E HN 0.707 nan 8.360 nan 0.000 0.412 59 Y N 1.274 121.374 120.300 -0.333 0.000 2.446 59 Y HA 0.385 4.935 4.550 0.000 0.000 0.338 59 Y C 0.283 176.122 175.900 -0.102 0.000 1.055 59 Y CA -0.813 57.139 58.100 -0.247 0.000 1.101 59 Y CB 1.622 39.995 38.460 -0.144 0.000 1.221 59 Y HN 0.263 nan 8.280 nan 0.000 0.460 60 V N 4.406 124.392 119.914 0.121 0.000 2.834 60 V HA 0.175 4.295 4.120 0.000 0.000 0.301 60 V C -1.841 174.383 176.094 0.217 0.000 1.066 60 V CA -2.125 60.312 62.300 0.227 0.000 1.052 60 V CB 1.753 33.782 31.823 0.343 0.000 1.021 60 V HN 0.648 nan 8.190 nan 0.000 0.480 61 P HA -0.120 nan 4.420 nan 0.000 0.219 61 P C 1.316 178.617 177.300 0.002 0.000 1.146 61 P CA 1.188 64.332 63.100 0.073 0.000 0.808 61 P CB 0.121 31.857 31.700 0.059 0.000 0.779 62 K N -1.189 119.177 120.400 -0.057 0.000 2.362 62 K HA -0.054 4.266 4.320 0.000 0.000 0.200 62 K C 0.530 176.839 176.600 -0.484 0.000 1.046 62 K CA 1.016 57.121 56.287 -0.304 0.000 0.952 62 K CB -0.225 32.003 32.500 -0.452 0.000 0.753 62 K HN 0.110 nan 8.250 nan 0.000 0.466 63 F N 0.511 120.461 119.950 -0.000 0.000 2.654 63 F HA 0.258 4.785 4.527 0.000 0.000 0.303 63 F C -0.126 175.578 175.800 -0.159 0.000 1.099 63 F CA -0.691 57.278 58.000 -0.051 0.000 1.270 63 F CB 0.475 39.464 39.000 -0.019 0.000 1.024 63 F HN -0.182 nan 8.300 nan 0.000 0.548 64 Q N 0.557 120.347 119.800 -0.016 0.000 2.281 64 Q HA 0.434 4.774 4.340 0.000 0.000 0.267 64 Q C 1.186 177.100 176.000 -0.144 0.000 1.053 64 Q CA 1.096 56.822 55.803 -0.127 0.000 0.905 64 Q CB 0.621 29.323 28.738 -0.061 0.000 1.195 64 Q HN 0.531 nan 8.270 nan 0.000 0.398 65 G N 2.779 111.445 108.800 -0.224 0.000 2.176 65 G HA2 -0.346 3.614 3.960 0.000 0.000 0.253 65 G HA3 -0.346 3.614 3.960 0.000 0.000 0.253 65 G C 0.890 175.709 174.900 -0.134 0.000 0.979 65 G CA 0.681 45.682 45.100 -0.165 0.000 0.641 65 G HN 0.536 nan 8.290 nan 0.000 0.530 66 K N 0.483 120.812 120.400 -0.119 0.000 2.225 66 K HA 0.715 5.035 4.320 0.000 0.000 0.204 66 K C 1.246 177.787 176.600 -0.098 0.000 1.047 66 K CA 1.571 57.831 56.287 -0.045 0.000 0.970 66 K CB 0.046 32.599 32.500 0.090 0.000 0.939 66 K HN 1.048 nan 8.250 nan 0.000 0.472 67 A N 0.072 122.793 122.820 -0.164 0.000 2.340 67 A HA 0.676 4.996 4.320 0.000 0.000 0.331 67 A C -1.106 176.241 177.584 -0.395 0.000 1.140 67 A CA -0.533 51.353 52.037 -0.253 0.000 0.801 67 A CB 1.409 20.279 19.000 -0.216 0.000 1.234 67 A HN 0.195 nan 8.150 nan 0.000 0.469 68 T N 2.956 117.354 114.554 -0.259 0.000 2.949 68 T HA 0.479 4.829 4.350 0.000 0.000 0.300 68 T C -0.454 174.205 174.700 -0.069 0.000 0.988 68 T CA -0.097 61.910 62.100 -0.153 0.000 0.993 68 T CB 0.612 69.390 68.868 -0.150 0.000 0.984 68 T HN 0.611 nan 8.240 nan 0.000 0.442 69 M N 3.119 122.774 119.600 0.091 0.000 2.300 69 M HA 0.598 5.078 4.480 0.000 0.000 0.348 69 M C 0.404 176.735 176.300 0.051 0.000 1.151 69 M CA -0.606 54.690 55.300 -0.007 0.000 1.046 69 M CB 1.721 34.307 32.600 -0.023 0.000 1.647 69 M HN 0.701 nan 8.290 nan 0.000 0.451 70 T N -0.287 114.328 114.554 0.100 0.000 2.883 70 T HA 0.976 5.326 4.350 0.000 0.000 0.296 70 T C -1.004 173.831 174.700 0.224 0.000 1.117 70 T CA -0.915 61.266 62.100 0.136 0.000 1.006 70 T CB 2.154 71.089 68.868 0.112 0.000 1.191 70 T HN 0.866 nan 8.240 nan 0.000 0.508 71 A N 0.358 123.296 122.820 0.196 0.000 2.602 71 A HA 0.822 5.142 4.320 0.000 0.000 0.290 71 A C -1.891 175.791 177.584 0.163 0.000 1.114 71 A CA -0.780 51.368 52.037 0.185 0.000 0.683 71 A CB 1.826 20.909 19.000 0.138 0.000 1.281 71 A HN 1.038 nan 8.150 nan 0.000 0.416 72 D N -0.450 120.030 120.400 0.133 0.000 2.470 72 D HA 0.400 5.040 4.640 0.000 0.000 0.233 72 D C 0.910 177.244 176.300 0.058 0.000 1.372 72 D CA 0.414 54.477 54.000 0.106 0.000 0.994 72 D CB 1.246 42.133 40.800 0.145 0.000 1.377 72 D HN 0.571 nan 8.370 nan 0.000 0.586 73 T N -0.223 114.360 114.554 0.048 0.000 2.915 73 T HA -0.087 4.263 4.350 0.000 0.000 0.269 73 T C 1.709 176.413 174.700 0.007 0.000 1.071 73 T CA 0.961 63.076 62.100 0.024 0.000 1.132 73 T CB -0.037 68.857 68.868 0.043 0.000 0.878 73 T HN 0.176 nan 8.240 nan 0.000 0.479 74 S N 1.851 117.562 115.700 0.019 0.000 2.406 74 S HA -0.023 4.447 4.470 0.000 0.000 0.228 74 S C 2.266 176.866 174.600 0.000 0.000 1.020 74 S CA 1.189 59.395 58.200 0.010 0.000 0.965 74 S CB -0.305 62.906 63.200 0.018 0.000 0.798 74 S HN 0.854 nan 8.310 nan 0.000 0.488 75 S N 0.708 116.413 115.700 0.008 0.000 2.556 75 S HA 0.190 4.660 4.470 0.000 0.000 0.216 75 S C 0.382 174.958 174.600 -0.039 0.000 0.970 75 S CA -0.235 57.966 58.200 0.001 0.000 0.912 75 S CB -0.193 63.029 63.200 0.038 0.000 0.790 75 S HN 0.331 nan 8.310 nan 0.000 0.504 76 N N 1.575 120.239 118.700 -0.060 0.000 2.725 76 N HA -0.112 4.628 4.740 0.000 0.000 0.251 76 N C -1.176 174.248 175.510 -0.142 0.000 1.031 76 N CA 1.315 54.286 53.050 -0.131 0.000 0.720 76 N CB -1.638 36.728 38.487 -0.202 0.000 0.930 76 N HN 0.598 nan 8.380 nan 0.000 0.543 77 T N -0.290 114.201 114.554 -0.104 0.000 2.886 77 T HA 0.754 5.104 4.350 0.000 0.000 0.292 77 T C -0.161 174.393 174.700 -0.243 0.000 1.012 77 T CA -0.314 61.662 62.100 -0.206 0.000 0.982 77 T CB 2.223 70.949 68.868 -0.237 0.000 1.018 77 T HN 0.338 nan 8.240 nan 0.000 0.451 78 A N 2.608 125.259 122.820 -0.281 0.000 2.355 78 A HA 0.879 5.199 4.320 0.000 0.000 0.324 78 A C -1.667 175.801 177.584 -0.193 0.000 1.117 78 A CA -0.689 51.305 52.037 -0.071 0.000 0.785 78 A CB 0.847 19.932 19.000 0.143 0.000 1.254 78 A HN 0.797 nan 8.150 nan 0.000 0.453 79 Y N 0.215 120.650 120.300 0.225 0.000 2.499 79 Y HA 0.637 5.187 4.550 0.000 0.000 0.347 79 Y C -0.463 175.286 175.900 -0.251 0.000 0.987 79 Y CA -0.906 57.228 58.100 0.057 0.000 1.044 79 Y CB 2.236 40.685 38.460 -0.018 0.000 1.245 79 Y HN 0.566 nan 8.280 nan 0.000 0.461 80 L N 3.089 124.041 121.223 -0.452 0.000 2.372 80 L HA 0.498 4.838 4.340 0.000 0.000 0.273 80 L C -1.085 175.505 176.870 -0.467 0.000 0.989 80 L CA -0.488 53.847 54.840 -0.843 0.000 0.841 80 L CB 1.348 42.337 42.059 -1.783 0.000 1.225 80 L HN 0.676 nan 8.230 nan 0.000 0.414 81 Q N 4.698 124.301 119.800 -0.329 0.000 2.215 81 Q HA 0.864 5.204 4.340 0.000 0.000 0.256 81 Q C -1.469 174.377 176.000 -0.257 0.000 0.972 81 Q CA -0.815 54.844 55.803 -0.240 0.000 0.889 81 Q CB 2.613 31.247 28.738 -0.172 0.000 1.281 81 Q HN 0.640 nan 8.270 nan 0.000 0.456 82 L N 0.280 121.497 121.223 -0.010 0.000 2.731 82 L HA 0.415 4.755 4.340 0.000 0.000 0.256 82 L C -0.885 175.996 176.870 0.018 0.000 0.947 82 L CA -0.651 54.195 54.840 0.011 0.000 0.914 82 L CB 2.536 44.603 42.059 0.014 0.000 1.470 82 L HN 0.824 nan 8.230 nan 0.000 0.421 83 T N -3.274 111.300 114.554 0.034 0.000 2.864 83 T HA 0.373 4.723 4.350 0.000 0.000 0.289 83 T C 0.659 175.388 174.700 0.049 0.000 1.082 83 T CA -0.352 61.765 62.100 0.029 0.000 1.009 83 T CB 1.700 70.579 68.868 0.019 0.000 1.234 83 T HN 0.375 nan 8.240 nan 0.000 0.526 84 S N 0.578 116.300 115.700 0.036 0.000 2.387 84 S HA -0.134 4.336 4.470 0.000 0.000 0.230 84 S C 1.813 176.453 174.600 0.067 0.000 1.035 84 S CA 1.415 59.643 58.200 0.047 0.000 1.014 84 S CB -0.486 62.727 63.200 0.022 0.000 0.836 84 S HN 0.751 nan 8.310 nan 0.000 0.466 85 E N 1.391 121.626 120.200 0.059 0.000 2.333 85 E HA -0.078 4.272 4.350 0.000 0.000 0.198 85 E C 0.940 177.609 176.600 0.115 0.000 1.007 85 E CA 0.598 57.040 56.400 0.070 0.000 0.845 85 E CB -0.380 29.348 29.700 0.046 0.000 0.766 85 E HN 0.558 nan 8.360 nan 0.000 0.507 86 D N 0.611 121.096 120.400 0.140 0.000 2.349 86 D HA -0.020 4.620 4.640 0.000 0.000 0.215 86 D C 0.025 176.482 176.300 0.262 0.000 1.016 86 D CA 0.300 54.439 54.000 0.231 0.000 0.870 86 D CB 0.093 41.019 40.800 0.210 0.000 0.917 86 D HN -0.013 nan 8.370 nan 0.000 0.524 87 T N 1.641 116.302 114.554 0.179 0.000 2.829 87 T HA 0.397 4.747 4.350 0.000 0.000 0.293 87 T C 0.249 175.023 174.700 0.125 0.000 0.970 87 T CA 0.087 62.289 62.100 0.170 0.000 1.168 87 T CB 0.749 69.700 68.868 0.138 0.000 0.911 87 T HN 0.167 nan 8.240 nan 0.000 0.535 88 A N 3.268 126.153 122.820 0.108 0.000 2.490 88 A HA 0.591 4.911 4.320 0.000 0.000 0.292 88 A C -1.294 176.223 177.584 -0.112 0.000 1.047 88 A CA -0.786 51.211 52.037 -0.067 0.000 0.632 88 A CB 0.733 19.572 19.000 -0.269 0.000 1.323 88 A HN 0.543 nan 8.150 nan 0.000 0.448 89 V N 0.933 120.734 119.914 -0.188 0.000 2.407 89 V HA 0.505 4.625 4.120 0.000 0.000 0.278 89 V C -1.222 174.656 176.094 -0.360 0.000 1.037 89 V CA -0.057 62.130 62.300 -0.188 0.000 0.900 89 V CB 0.798 32.515 31.823 -0.176 0.000 0.983 89 V HN 0.653 nan 8.190 nan 0.000 0.459 90 Y N 4.275 124.501 120.300 -0.123 0.000 2.335 90 Y HA 0.616 5.166 4.550 0.000 0.000 0.338 90 Y C -0.415 175.456 175.900 -0.047 0.000 0.977 90 Y CA -0.574 57.550 58.100 0.040 0.000 1.114 90 Y CB 1.411 39.967 38.460 0.161 0.000 1.182 90 Y HN 0.524 nan 8.280 nan 0.000 0.463 91 Y N 1.825 122.317 120.300 0.320 0.000 2.429 91 Y HA 0.576 5.126 4.550 0.000 0.000 0.342 91 Y C 0.101 175.897 175.900 -0.173 0.000 1.004 91 Y CA -1.301 56.884 58.100 0.142 0.000 1.075 91 Y CB 1.431 40.044 38.460 0.255 0.000 1.214 91 Y HN 0.708 nan 8.280 nan 0.000 0.455 92 c N 1.601 119.964 118.600 -0.396 0.000 2.435 92 c HA 0.927 5.497 4.570 0.000 0.000 0.333 92 c C -0.644 173.125 174.090 -0.535 0.000 1.202 92 c CA -0.733 54.982 56.329 -1.024 0.000 1.830 92 c CB 0.479 42.050 42.510 -1.564 0.000 2.326 92 c HN 0.969 nan 8.230 nan 0.000 0.507 93 N N 0.746 119.085 118.700 -0.602 0.000 2.853 93 N HA 0.802 5.542 4.740 0.000 0.000 0.258 93 N C -1.261 174.100 175.510 -0.248 0.000 1.444 93 N CA -0.375 52.328 53.050 -0.578 0.000 0.837 93 N CB 1.546 39.161 38.487 -1.453 0.000 1.489 93 N HN 1.326 nan 8.380 nan 0.000 0.529 94 A N -1.154 121.625 122.820 -0.068 0.000 2.475 94 A HA 0.952 5.273 4.320 0.000 0.000 0.301 94 A C -0.567 177.172 177.584 0.257 0.000 1.059 94 A CA -0.248 51.916 52.037 0.212 0.000 0.710 94 A CB 1.407 20.549 19.000 0.237 0.000 1.288 94 A HN 1.137 nan 8.150 nan 0.000 0.408 95 G N -0.219 108.793 108.800 0.353 0.000 2.733 95 G HA2 0.554 4.514 3.960 0.000 0.000 0.297 95 G HA3 0.554 4.514 3.960 0.000 0.000 0.297 95 G C -1.189 173.606 174.900 -0.175 0.000 1.422 95 G CA -0.711 44.402 45.100 0.021 0.000 0.942 95 G HN 0.905 nan 8.290 nan 0.000 0.510 96 H N 0.979 119.754 119.070 -0.492 0.000 3.140 96 H HA -0.024 4.532 4.556 0.000 0.000 0.316 96 H C 1.351 176.147 175.328 -0.886 0.000 0.986 96 H CA 0.800 56.296 56.048 -0.921 0.000 1.397 96 H CB 1.468 30.496 29.762 -1.224 0.000 1.377 96 H HN 0.673 nan 8.280 nan 0.000 0.585 97 D N 2.884 122.892 120.400 -0.653 0.000 2.182 97 D HA -0.275 4.365 4.640 0.000 0.000 0.201 97 D C 1.382 177.209 176.300 -0.789 0.000 0.986 97 D CA 1.447 54.872 54.000 -0.958 0.000 0.847 97 D CB -0.634 39.885 40.800 -0.469 0.000 0.942 97 D HN 0.820 nan 8.370 nan 0.000 0.467 98 Y N -1.199 118.871 120.300 -0.382 0.000 2.490 98 Y HA 0.272 4.822 4.550 0.000 0.000 0.281 98 Y C 1.130 176.884 175.900 -0.244 0.000 1.174 98 Y CA -0.416 57.520 58.100 -0.273 0.000 1.295 98 Y CB -0.393 37.947 38.460 -0.200 0.000 1.062 98 Y HN -0.084 nan 8.280 nan 0.000 0.522 99 D N 0.301 120.297 120.400 -0.673 0.000 2.428 99 D HA 0.086 4.726 4.640 0.000 0.000 0.272 99 D C -0.870 175.215 176.300 -0.359 0.000 1.195 99 D CA -0.163 53.557 54.000 -0.466 0.000 1.105 99 D CB 0.330 40.823 40.800 -0.512 0.000 1.109 99 D HN 0.082 nan 8.370 nan 0.000 0.433 100 F N 0.613 120.429 119.950 -0.222 0.000 2.453 100 F HA 0.312 4.839 4.527 -0.000 0.000 0.358 100 F C -1.374 174.303 175.800 -0.205 0.000 1.129 100 F CA -1.752 56.061 58.000 -0.311 0.000 1.200 100 F CB 1.540 40.295 39.000 -0.409 0.000 1.431 100 F HN 0.110 nan 8.300 nan 0.000 0.503 101 P HA -0.057 nan 4.420 nan 0.000 0.227 101 P C -0.621 176.223 177.300 -0.761 0.000 1.161 101 P CA 1.033 63.754 63.100 -0.633 0.000 0.788 101 P CB 0.393 31.423 31.700 -1.117 0.000 0.822 102 Y N -1.123 119.190 120.300 0.022 0.000 2.361 102 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 102 Y C -0.472 175.436 175.900 0.013 0.000 0.965 102 Y CA -1.256 56.844 58.100 -0.000 0.000 1.091 102 Y CB 0.773 39.096 38.460 -0.229 0.000 1.182 102 Y HN -0.148 nan 8.280 nan 0.000 0.450 103 W N 0.854 122.180 121.300 0.044 0.000 2.936 103 W HA 0.713 5.373 4.660 0.000 0.000 0.338 103 W C 0.321 176.857 176.519 0.027 0.000 1.121 103 W CA -1.196 56.136 57.345 -0.022 0.000 1.209 103 W CB 1.992 31.400 29.460 -0.088 0.000 1.420 103 W HN 0.752 nan 8.180 nan 0.000 0.516 104 G N 1.346 110.309 108.800 0.271 0.000 2.562 104 G HA2 0.246 4.206 3.960 0.000 0.000 0.275 104 G HA3 0.246 4.206 3.960 0.000 0.000 0.275 104 G C 0.614 175.697 174.900 0.305 0.000 1.196 104 G CA -0.386 44.828 45.100 0.191 0.000 0.908 104 G HN 0.519 nan 8.290 nan 0.000 0.524 105 Q N -0.040 119.879 119.800 0.198 0.000 2.472 105 Q HA 0.222 4.562 4.340 0.000 0.000 0.208 105 Q C 0.812 176.905 176.000 0.156 0.000 0.958 105 Q CA 0.954 56.877 55.803 0.200 0.000 0.932 105 Q CB -0.428 28.374 28.738 0.106 0.000 1.007 105 Q HN 1.806 nan 8.270 nan 0.000 0.508 106 G N 0.138 108.946 108.800 0.013 0.000 2.692 106 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 106 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 106 G C -0.943 173.858 174.900 -0.164 0.000 1.243 106 G CA -0.253 44.589 45.100 -0.430 0.000 0.782 106 G HN 0.230 nan 8.290 nan 0.000 0.625 107 T N 1.529 116.021 114.554 -0.103 0.000 2.840 107 T HA 0.518 4.868 4.350 0.000 0.000 0.287 107 T C -0.146 174.596 174.700 0.069 0.000 0.991 107 T CA -0.444 61.673 62.100 0.030 0.000 0.964 107 T CB 1.604 70.540 68.868 0.113 0.000 0.954 107 T HN 1.195 nan 8.240 nan 0.000 0.438 108 L N 5.428 126.679 121.223 0.048 0.000 2.281 108 L HA 0.626 4.966 4.340 0.000 0.000 0.285 108 L C -0.861 176.081 176.870 0.120 0.000 1.074 108 L CA -0.096 54.789 54.840 0.075 0.000 0.817 108 L CB 0.505 42.587 42.059 0.039 0.000 1.168 108 L HN 0.425 nan 8.230 nan 0.000 0.434 109 V N 4.574 124.607 119.914 0.197 0.000 2.384 109 V HA 0.480 4.600 4.120 0.000 0.000 0.287 109 V C 0.028 176.225 176.094 0.172 0.000 1.020 109 V CA -0.443 61.964 62.300 0.178 0.000 0.850 109 V CB 1.608 33.556 31.823 0.209 0.000 0.987 109 V HN 0.852 nan 8.190 nan 0.000 0.436 110 T N 4.742 119.379 114.554 0.139 0.000 2.788 110 T HA 0.508 4.858 4.350 0.000 0.000 0.296 110 T C -0.294 174.513 174.700 0.178 0.000 1.009 110 T CA -0.331 61.867 62.100 0.164 0.000 0.949 110 T CB 1.306 70.273 68.868 0.165 0.000 0.946 110 T HN 0.332 nan 8.240 nan 0.000 0.453 111 V N 3.110 123.124 119.914 0.168 0.000 2.427 111 V HA 0.814 4.934 4.120 0.000 0.000 0.286 111 V C 0.174 176.350 176.094 0.137 0.000 1.034 111 V CA -0.494 61.890 62.300 0.140 0.000 0.893 111 V CB 1.519 33.402 31.823 0.101 0.000 0.982 111 V HN 0.892 nan 8.190 nan 0.000 0.452 112 S N 2.848 118.620 115.700 0.119 0.000 2.537 112 S HA 0.658 5.128 4.470 0.000 0.000 0.271 112 S C 0.302 174.843 174.600 -0.098 0.000 1.148 112 S CA 0.223 58.426 58.200 0.006 0.000 0.868 112 S CB 1.974 65.190 63.200 0.027 0.000 1.115 112 S HN 1.045 nan 8.310 nan 0.000 0.461 113 A N 2.266 124.991 122.820 -0.159 0.000 2.275 113 A HA 0.702 5.022 4.320 0.000 0.000 0.212 113 A C 1.049 178.484 177.584 -0.247 0.000 1.201 113 A CA 0.547 52.493 52.037 -0.153 0.000 0.843 113 A CB -0.707 18.231 19.000 -0.104 0.000 0.873 113 A HN 1.296 nan 8.150 nan 0.000 0.492 114 A N 0.505 123.035 122.820 -0.483 0.000 2.406 114 A HA 0.499 4.819 4.320 0.000 0.000 0.243 114 A C 0.274 177.561 177.584 -0.495 0.000 1.082 114 A CA -0.089 51.575 52.037 -0.623 0.000 0.786 114 A CB 0.315 18.633 19.000 -1.137 0.000 1.029 114 A HN 0.230 nan 8.150 nan 0.000 0.495 115 K N 0.585 120.848 120.400 -0.229 0.000 2.123 115 K HA 0.402 4.722 4.320 0.000 0.000 0.248 115 K C 0.365 177.083 176.600 0.197 0.000 0.969 115 K CA -0.285 56.001 56.287 -0.002 0.000 0.882 115 K CB 1.221 33.730 32.500 0.015 0.000 1.080 115 K HN 0.830 nan 8.250 nan 0.000 0.441 116 T N -0.520 114.214 114.554 0.299 0.000 2.888 116 T HA 0.212 4.562 4.350 0.000 0.000 0.301 116 T C -0.331 174.544 174.700 0.292 0.000 1.001 116 T CA 0.079 62.415 62.100 0.393 0.000 1.147 116 T CB -0.081 68.947 68.868 0.266 0.000 0.931 116 T HN 0.385 nan 8.240 nan 0.000 0.541 117 T N 7.580 122.349 114.554 0.358 0.000 2.879 117 T HA 0.528 4.878 4.350 0.000 0.000 0.290 117 T C -2.746 172.103 174.700 0.249 0.000 0.993 117 T CA -1.081 61.166 62.100 0.247 0.000 0.975 117 T CB 1.987 70.971 68.868 0.193 0.000 0.981 117 T HN 0.593 nan 8.240 nan 0.000 0.439 118 P HA 0.301 nan 4.420 nan 0.000 0.274 118 P C -2.753 174.536 177.300 -0.019 0.000 1.231 118 P CA -1.463 61.689 63.100 0.086 0.000 0.790 118 P CB 0.081 31.835 31.700 0.089 0.000 0.951 119 P HA 0.196 nan 4.420 nan 0.000 0.282 119 P C -0.644 176.587 177.300 -0.115 0.000 1.259 119 P CA -0.423 62.627 63.100 -0.083 0.000 0.826 119 P CB 0.870 32.425 31.700 -0.242 0.000 1.064 120 S N 0.242 115.858 115.700 -0.140 0.000 2.462 120 S HA 0.383 4.853 4.470 0.000 0.000 0.294 120 S C -0.111 174.164 174.600 -0.540 0.000 1.144 120 S CA -0.568 57.428 58.200 -0.340 0.000 1.088 120 S CB 0.680 63.683 63.200 -0.327 0.000 1.009 120 S HN 0.197 nan 8.310 nan 0.000 0.484 121 V N 4.704 124.285 119.914 -0.555 0.000 2.357 121 V HA 0.393 4.513 4.120 0.000 0.000 0.284 121 V C -1.343 174.481 176.094 -0.450 0.000 1.018 121 V CA -0.675 61.375 62.300 -0.416 0.000 0.841 121 V CB 0.285 31.965 31.823 -0.237 0.000 0.991 121 V HN 0.769 nan 8.190 nan 0.000 0.437 122 Y N 6.389 126.701 120.300 0.020 0.000 2.341 122 Y HA 0.549 5.099 4.550 0.000 0.000 0.337 122 Y C -2.084 173.842 175.900 0.044 0.000 1.014 122 Y CA -3.265 54.855 58.100 0.032 0.000 1.111 122 Y CB 1.622 40.105 38.460 0.038 0.000 1.194 122 Y HN 0.414 nan 8.280 nan 0.000 0.462 123 P HA 0.166 nan 4.420 nan 0.000 0.279 123 P C -1.008 176.383 177.300 0.152 0.000 1.239 123 P CA -0.312 62.884 63.100 0.160 0.000 0.789 123 P CB 1.581 33.365 31.700 0.141 0.000 0.933 124 L N 3.085 124.391 121.223 0.139 0.000 2.313 124 L HA 0.543 4.883 4.340 0.000 0.000 0.273 124 L C 0.380 177.272 176.870 0.037 0.000 1.028 124 L CA -0.608 54.287 54.840 0.092 0.000 0.871 124 L CB 0.243 42.362 42.059 0.101 0.000 1.242 124 L HN 0.437 nan 8.230 nan 0.000 0.434 125 A N 5.418 128.265 122.820 0.044 0.000 2.340 125 A HA 0.974 5.294 4.320 0.000 0.000 0.331 125 A C -2.431 175.175 177.584 0.037 0.000 1.140 125 A CA -1.151 50.901 52.037 0.025 0.000 0.801 125 A CB 0.748 19.831 19.000 0.140 0.000 1.234 125 A HN 0.444 nan 8.150 nan 0.000 0.469 126 P HA 0.340 nan 4.420 nan 0.000 0.285 126 P C 0.428 177.785 177.300 0.096 0.000 1.259 126 P CA 0.111 63.241 63.100 0.051 0.000 0.794 126 P CB 1.124 32.846 31.700 0.036 0.000 0.940 127 G N 1.805 110.644 108.800 0.065 0.000 2.690 127 G HA2 0.141 4.101 3.960 0.000 0.000 0.239 127 G HA3 0.141 4.101 3.960 0.000 0.000 0.239 127 G C 0.598 175.540 174.900 0.071 0.000 1.233 127 G CA -0.363 44.774 45.100 0.063 0.000 0.847 127 G HN 0.590 nan 8.290 nan 0.000 0.588 128 S N -0.166 115.570 115.700 0.061 0.000 3.811 128 S HA 0.433 4.903 4.470 0.000 0.000 0.205 128 S C 0.612 175.236 174.600 0.041 0.000 1.445 128 S CA -0.059 58.174 58.200 0.054 0.000 1.097 128 S CB 0.101 63.326 63.200 0.043 0.000 1.350 128 S HN 1.071 nan 8.310 nan 0.000 0.471 129 A N 1.934 124.779 122.820 0.042 0.000 2.415 129 A HA 0.685 5.005 4.320 0.000 0.000 0.309 129 A C 0.761 178.363 177.584 0.031 0.000 1.356 129 A CA -0.401 51.655 52.037 0.032 0.000 0.998 129 A CB -0.420 18.598 19.000 0.029 0.000 1.145 129 A HN 1.088 nan 8.150 nan 0.000 0.545 130 A N 3.167 126.002 122.820 0.025 0.000 2.655 130 A HA 0.400 4.720 4.320 0.000 0.000 0.297 130 A C 0.630 178.225 177.584 0.019 0.000 1.461 130 A CA -0.016 52.034 52.037 0.021 0.000 1.146 130 A CB -0.396 18.613 19.000 0.016 0.000 1.108 130 A HN 0.874 nan 8.150 nan 0.000 0.550 131 Q N 1.048 120.861 119.800 0.021 0.000 2.081 131 Q HA 0.115 4.455 4.340 0.000 0.000 0.220 131 Q C -0.279 175.732 176.000 0.018 0.000 0.775 131 Q CA 0.431 56.245 55.803 0.018 0.000 0.983 131 Q CB 0.658 29.407 28.738 0.017 0.000 1.188 131 Q HN 1.133 nan 8.270 nan 0.000 0.458 132 T N -0.434 114.133 114.554 0.021 0.000 0.582 132 T HA -0.220 4.130 4.350 0.000 0.000 0.769 132 T C -0.606 174.108 174.700 0.022 0.000 0.992 132 T CA 0.632 62.745 62.100 0.021 0.000 4.053 132 T CB -0.710 68.168 68.868 0.016 0.000 2.289 132 T HN 0.491 nan 8.240 nan 0.000 0.395 133 N N 1.195 119.911 118.700 0.027 0.000 2.823 133 N HA 0.510 5.250 4.740 0.000 0.000 0.251 133 N C 0.181 175.709 175.510 0.030 0.000 1.392 133 N CA -0.102 52.964 53.050 0.026 0.000 0.864 133 N CB 2.198 40.701 38.487 0.027 0.000 1.481 133 N HN 0.637 nan 8.380 nan 0.000 0.508 134 S N 0.323 116.038 115.700 0.025 0.000 2.282 134 S HA 0.354 4.824 4.470 0.000 0.000 0.184 134 S C 0.731 175.349 174.600 0.030 0.000 1.310 134 S CA -0.266 57.950 58.200 0.025 0.000 1.682 134 S CB -0.053 63.158 63.200 0.017 0.000 0.641 134 S HN 0.543 nan 8.310 nan 0.000 0.404 135 M N 1.812 121.425 119.600 0.020 0.000 2.175 135 M HA -0.010 4.470 4.480 0.000 0.000 0.355 135 M C -0.148 176.159 176.300 0.012 0.000 1.102 135 M CA 0.630 55.938 55.300 0.013 0.000 0.886 135 M CB -0.799 31.800 32.600 -0.002 0.000 1.730 135 M HN 0.374 nan 8.290 nan 0.000 0.475 136 V N 3.653 123.568 119.914 0.002 0.000 2.604 136 V HA 0.505 4.625 4.120 0.000 0.000 0.305 136 V C -0.372 175.646 176.094 -0.126 0.000 1.043 136 V CA -0.313 61.972 62.300 -0.026 0.000 0.888 136 V CB 2.427 34.285 31.823 0.058 0.000 0.995 136 V HN 0.963 nan 8.190 nan 0.000 0.429 137 T N 7.911 122.376 114.554 -0.148 0.000 2.779 137 T HA 0.697 5.047 4.350 0.000 0.000 0.280 137 T C -0.677 173.857 174.700 -0.277 0.000 0.987 137 T CA -0.134 61.848 62.100 -0.196 0.000 0.966 137 T CB 1.011 69.815 68.868 -0.105 0.000 0.933 137 T HN 0.433 nan 8.240 nan 0.000 0.442 138 L N 2.069 123.054 121.223 -0.396 0.000 2.303 138 L HA 0.979 5.319 4.340 0.000 0.000 0.266 138 L C 0.715 177.429 176.870 -0.260 0.000 1.011 138 L CA -0.475 54.126 54.840 -0.398 0.000 0.818 138 L CB 1.715 43.421 42.059 -0.587 0.000 1.326 138 L HN 0.805 nan 8.230 nan 0.000 0.435 139 G N -1.239 107.570 108.800 0.016 0.000 2.649 139 G HA2 0.608 4.568 3.960 0.000 0.000 0.290 139 G HA3 0.608 4.568 3.960 0.000 0.000 0.290 139 G C -2.159 173.004 174.900 0.438 0.000 1.426 139 G CA -0.427 44.838 45.100 0.275 0.000 0.794 139 G HN 0.617 nan 8.290 nan 0.000 0.483 140 c N 0.313 119.164 118.600 0.418 0.000 2.535 140 c HA 0.660 5.230 4.570 0.000 0.000 0.319 140 c C -0.183 174.013 174.090 0.176 0.000 1.171 140 c CA -0.597 55.856 56.329 0.206 0.000 1.394 140 c CB 0.773 43.279 42.510 -0.008 0.000 1.990 140 c HN 0.719 nan 8.230 nan 0.000 0.466 141 L N 4.392 125.715 121.223 0.167 0.000 2.272 141 L HA 0.677 5.017 4.340 0.000 0.000 0.289 141 L C -0.899 176.044 176.870 0.121 0.000 1.032 141 L CA -0.143 54.809 54.840 0.186 0.000 0.810 141 L CB 1.156 43.374 42.059 0.266 0.000 1.205 141 L HN 0.498 nan 8.230 nan 0.000 0.422 142 V N 5.662 125.643 119.914 0.111 0.000 2.357 142 V HA 0.450 4.570 4.120 0.000 0.000 0.284 142 V C -0.134 176.082 176.094 0.203 0.000 1.018 142 V CA -0.642 61.692 62.300 0.056 0.000 0.841 142 V CB 1.481 33.291 31.823 -0.021 0.000 0.991 142 V HN 0.679 nan 8.190 nan 0.000 0.437 143 K N 2.808 123.308 120.400 0.166 0.000 2.426 143 K HA 0.648 4.968 4.320 0.000 0.000 0.251 143 K C 0.594 177.310 176.600 0.193 0.000 0.941 143 K CA 0.020 56.438 56.287 0.219 0.000 0.808 143 K CB 1.979 34.625 32.500 0.242 0.000 1.265 143 K HN 0.943 nan 8.250 nan 0.000 0.432 144 G N 2.480 111.360 108.800 0.133 0.000 2.225 144 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 144 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 144 G C -0.747 174.222 174.900 0.114 0.000 1.060 144 G CA 0.992 46.140 45.100 0.081 0.000 0.833 144 G HN 0.602 nan 8.290 nan 0.000 0.498 145 Y N -2.054 118.282 120.300 0.060 0.000 2.567 145 Y HA 0.883 5.433 4.550 0.000 0.000 0.333 145 Y C -0.456 175.621 175.900 0.295 0.000 1.106 145 Y CA -3.119 54.991 58.100 0.016 0.000 1.157 145 Y CB 1.488 39.748 38.460 -0.333 0.000 1.277 145 Y HN 0.488 nan 8.280 nan 0.000 0.490 146 F N 3.445 123.580 119.950 0.308 0.000 2.654 146 F HA 0.620 5.147 4.527 0.000 0.000 0.314 146 F C -3.067 173.002 175.800 0.448 0.000 1.116 146 F CA -2.080 56.145 58.000 0.374 0.000 1.017 146 F CB 2.283 41.401 39.000 0.196 0.000 1.285 146 F HN 0.471 nan 8.300 nan 0.000 0.448 147 P HA 0.275 nan 4.420 nan 0.000 0.310 147 P C -1.090 176.123 177.300 -0.145 0.000 1.309 147 P CA -0.273 62.284 63.100 -0.905 0.000 0.769 147 P CB 1.324 32.434 31.700 -0.983 0.000 1.327 148 E N 0.070 120.050 120.200 -0.365 0.000 2.374 148 E HA 0.262 4.612 4.350 0.000 0.000 0.260 148 E C -1.689 174.839 176.600 -0.120 0.000 1.101 148 E CA -1.163 55.107 56.400 -0.216 0.000 0.907 148 E CB -0.091 29.356 29.700 -0.422 0.000 1.014 148 E HN 0.471 nan 8.360 nan 0.000 0.427 149 P HA 0.336 nan 4.420 nan 0.000 0.319 149 P C -1.121 176.177 177.300 -0.005 0.000 1.291 149 P CA -0.539 62.547 63.100 -0.022 0.000 0.817 149 P CB 1.171 32.837 31.700 -0.055 0.000 1.349 150 V N -3.708 116.139 119.914 -0.111 0.000 2.914 150 V HA 0.857 4.977 4.120 0.000 0.000 0.314 150 V C -0.333 175.679 176.094 -0.137 0.000 1.084 150 V CA -0.686 61.491 62.300 -0.205 0.000 0.963 150 V CB 1.127 32.638 31.823 -0.520 0.000 1.025 150 V HN 0.826 nan 8.190 nan 0.000 0.432 151 T N 0.218 114.696 114.554 -0.127 0.000 2.885 151 T HA 0.802 5.152 4.350 0.000 0.000 0.285 151 T C -0.597 174.026 174.700 -0.128 0.000 1.019 151 T CA -0.459 61.580 62.100 -0.101 0.000 1.010 151 T CB 1.573 70.391 68.868 -0.082 0.000 1.022 151 T HN 2.029 nan 8.240 nan 0.000 0.466 152 V N 1.830 121.674 119.914 -0.117 0.000 2.686 152 V HA 0.881 5.001 4.120 0.000 0.000 0.306 152 V C -0.485 175.512 176.094 -0.162 0.000 1.065 152 V CA 0.035 62.228 62.300 -0.179 0.000 0.894 152 V CB 1.691 33.397 31.823 -0.195 0.000 1.004 152 V HN 1.481 nan 8.190 nan 0.000 0.424 153 T N 2.054 116.461 114.554 -0.244 0.000 2.907 153 T HA 0.784 5.134 4.350 0.000 0.000 0.290 153 T C -1.329 173.168 174.700 -0.338 0.000 1.066 153 T CA -0.651 61.361 62.100 -0.147 0.000 1.012 153 T CB 1.918 70.744 68.868 -0.071 0.000 1.184 153 T HN 0.797 nan 8.240 nan 0.000 0.522 154 W N 0.763 122.043 121.300 -0.033 0.000 2.683 154 W HA 0.544 5.205 4.660 0.000 0.000 0.329 154 W C -0.134 176.376 176.519 -0.016 0.000 1.037 154 W CA -0.416 56.913 57.345 -0.026 0.000 1.232 154 W CB 0.998 30.437 29.460 -0.035 0.000 1.390 154 W HN 0.834 nan 8.180 nan 0.000 0.465 155 N N 1.805 120.606 118.700 0.168 0.000 2.740 155 N HA -0.239 4.501 4.740 0.000 0.000 0.248 155 N C 0.160 175.706 175.510 0.061 0.000 1.062 155 N CA 1.666 54.783 53.050 0.111 0.000 0.704 155 N CB -1.697 36.873 38.487 0.137 0.000 0.968 155 N HN 0.500 nan 8.380 nan 0.000 0.547 156 S N -2.970 112.743 115.700 0.021 0.000 3.635 156 S HA -0.115 4.355 4.470 0.000 0.000 0.328 156 S C 1.341 175.949 174.600 0.012 0.000 1.135 156 S CA 1.658 59.859 58.200 0.001 0.000 0.942 156 S CB -1.572 61.628 63.200 0.001 0.000 0.930 156 S HN 1.707 nan 8.310 nan 0.000 0.512 157 G N -0.263 108.557 108.800 0.033 0.000 2.195 157 G HA2 -0.339 3.621 3.960 0.000 0.000 0.246 157 G HA3 -0.339 3.621 3.960 0.000 0.000 0.246 157 G C 1.035 175.961 174.900 0.042 0.000 0.984 157 G CA 1.122 46.243 45.100 0.036 0.000 0.633 157 G HN 1.695 nan 8.290 nan 0.000 0.525 158 S N -0.435 115.295 115.700 0.051 0.000 2.402 158 S HA 0.233 4.703 4.470 0.000 0.000 0.229 158 S C 1.233 175.862 174.600 0.048 0.000 1.021 158 S CA 0.937 59.164 58.200 0.044 0.000 0.974 158 S CB -0.080 63.148 63.200 0.046 0.000 0.800 158 S HN 0.631 nan 8.310 nan 0.000 0.484 159 L N 2.831 124.102 121.223 0.080 0.000 2.288 159 L HA 0.364 4.704 4.340 0.000 0.000 0.283 159 L C 0.914 177.818 176.870 0.057 0.000 1.072 159 L CA -0.319 54.557 54.840 0.062 0.000 0.862 159 L CB 1.184 43.296 42.059 0.087 0.000 1.245 159 L HN 0.433 nan 8.230 nan 0.000 0.432 160 S N -0.683 115.024 115.700 0.010 0.000 2.566 160 S HA 0.048 4.518 4.470 0.000 0.000 0.234 160 S C 0.873 175.437 174.600 -0.059 0.000 1.075 160 S CA -0.098 58.098 58.200 -0.007 0.000 0.926 160 S CB 0.215 63.411 63.200 -0.006 0.000 0.811 160 S HN 0.550 nan 8.310 nan 0.000 0.518 161 S N 0.910 116.571 115.700 -0.065 0.000 2.580 161 S HA 0.565 5.035 4.470 0.000 0.000 0.274 161 S C 1.247 175.765 174.600 -0.137 0.000 1.329 161 S CA 0.160 58.305 58.200 -0.093 0.000 1.036 161 S CB 0.507 63.670 63.200 -0.062 0.000 0.919 161 S HN 1.628 nan 8.310 nan 0.000 0.515 162 G N 0.238 108.926 108.800 -0.187 0.000 2.176 162 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 162 G HA3 -0.227 3.733 3.960 0.000 0.000 0.253 162 G C 0.092 174.785 174.900 -0.345 0.000 0.979 162 G CA 0.093 45.059 45.100 -0.222 0.000 0.641 162 G HN 1.950 nan 8.290 nan 0.000 0.530 163 V N 0.793 120.475 119.914 -0.388 0.000 2.532 163 V HA 0.831 4.951 4.120 0.000 0.000 0.295 163 V C -0.363 175.408 176.094 -0.539 0.000 1.041 163 V CA -1.017 61.059 62.300 -0.373 0.000 0.926 163 V CB 1.424 33.146 31.823 -0.169 0.000 0.992 163 V HN 0.316 nan 8.190 nan 0.000 0.457 164 H N 3.609 122.598 119.070 -0.136 0.000 2.727 164 H HA 0.451 5.007 4.556 0.000 0.000 0.330 164 H C -0.784 174.319 175.328 -0.375 0.000 0.986 164 H CA -0.432 55.427 56.048 -0.316 0.000 1.251 164 H CB 1.923 31.460 29.762 -0.375 0.000 1.493 164 H HN 0.745 nan 8.280 nan 0.000 0.515 165 T N 5.049 119.431 114.554 -0.288 0.000 2.788 165 T HA 0.294 4.644 4.350 0.000 0.000 0.296 165 T C 0.197 174.723 174.700 -0.290 0.000 1.009 165 T CA -0.562 61.448 62.100 -0.149 0.000 0.949 165 T CB 0.095 68.958 68.868 -0.009 0.000 0.946 165 T HN 0.178 nan 8.240 nan 0.000 0.453 166 F N 3.310 123.329 119.950 0.115 0.000 2.389 166 F HA 0.387 4.914 4.527 0.000 0.000 0.337 166 F C -1.653 174.198 175.800 0.085 0.000 1.112 166 F CA -2.418 55.638 58.000 0.093 0.000 1.192 166 F CB -0.170 38.881 39.000 0.085 0.000 1.185 166 F HN 0.321 nan 8.300 nan 0.000 0.552 167 P HA 0.074 nan 4.420 nan 0.000 0.265 167 P C -0.822 176.593 177.300 0.191 0.000 1.187 167 P CA -0.024 63.175 63.100 0.166 0.000 0.766 167 P CB 0.392 32.181 31.700 0.147 0.000 0.820 168 A N 2.755 125.673 122.820 0.163 0.000 2.351 168 A HA 0.539 4.859 4.320 0.000 0.000 0.257 168 A C 0.020 177.738 177.584 0.223 0.000 1.087 168 A CA -0.140 52.019 52.037 0.202 0.000 0.798 168 A CB 0.155 19.253 19.000 0.164 0.000 1.033 168 A HN 0.459 nan 8.150 nan 0.000 0.488 169 V N -0.322 119.731 119.914 0.232 0.000 3.007 169 V HA 0.665 4.785 4.120 0.000 0.000 0.311 169 V C -0.429 175.735 176.094 0.117 0.000 1.120 169 V CA -0.979 61.428 62.300 0.177 0.000 0.980 169 V CB 1.348 33.232 31.823 0.101 0.000 1.033 169 V HN 0.785 nan 8.190 nan 0.000 0.429 170 L N 2.387 123.614 121.223 0.006 0.000 2.371 170 L HA 0.536 4.876 4.340 0.000 0.000 0.272 170 L C 0.088 176.897 176.870 -0.100 0.000 1.124 170 L CA -0.042 54.694 54.840 -0.174 0.000 0.816 170 L CB 1.176 43.094 42.059 -0.235 0.000 1.129 170 L HN 0.766 nan 8.230 nan 0.000 0.448 171 Q N 2.285 122.011 119.800 -0.124 0.000 2.533 171 Q HA 0.211 4.551 4.340 0.000 0.000 0.251 171 Q C -0.848 175.095 176.000 -0.094 0.000 0.966 171 Q CA -0.383 55.375 55.803 -0.074 0.000 0.714 171 Q CB 1.750 30.464 28.738 -0.040 0.000 1.284 171 Q HN 0.703 nan 8.270 nan 0.000 0.478 172 S N 3.745 119.392 115.700 -0.089 0.000 3.312 172 S HA -0.216 4.254 4.470 0.000 0.000 0.423 172 S C 0.757 175.280 174.600 -0.128 0.000 0.840 172 S CA 1.378 59.523 58.200 -0.091 0.000 1.357 172 S CB -0.992 62.170 63.200 -0.063 0.000 0.969 172 S HN 1.150 nan 8.310 nan 0.000 0.641 173 D N -1.391 118.907 120.400 -0.170 0.000 2.808 173 D HA -0.292 4.348 4.640 0.000 0.000 0.195 173 D C -0.195 175.937 176.300 -0.280 0.000 1.057 173 D CA 1.997 55.859 54.000 -0.231 0.000 1.026 173 D CB -1.239 39.432 40.800 -0.215 0.000 1.115 173 D HN 0.622 nan 8.370 nan 0.000 0.421 174 L N 0.246 121.324 121.223 -0.241 0.000 2.334 174 L HA 0.565 4.905 4.340 0.000 0.000 0.273 174 L C -0.037 176.632 176.870 -0.336 0.000 1.013 174 L CA -1.223 53.489 54.840 -0.212 0.000 0.816 174 L CB 1.400 43.410 42.059 -0.081 0.000 1.278 174 L HN -0.109 nan 8.230 nan 0.000 0.431 175 Y N 0.157 120.259 120.300 -0.330 0.000 2.307 175 Y HA 0.494 5.044 4.550 0.000 0.000 0.324 175 Y C 0.361 175.992 175.900 -0.449 0.000 1.238 175 Y CA -0.277 57.512 58.100 -0.518 0.000 1.280 175 Y CB 1.677 39.569 38.460 -0.947 0.000 1.248 175 Y HN 0.407 nan 8.280 nan 0.000 0.508 176 T N 3.918 118.499 114.554 0.046 0.000 2.993 176 T HA 0.657 5.007 4.350 0.000 0.000 0.312 176 T C -1.518 173.325 174.700 0.238 0.000 1.115 176 T CA -0.765 61.441 62.100 0.177 0.000 1.027 176 T CB 1.335 70.277 68.868 0.123 0.000 1.116 176 T HN 0.507 nan 8.240 nan 0.000 0.464 177 L N -0.799 120.593 121.223 0.283 0.000 2.600 177 L HA 1.027 5.367 4.340 0.000 0.000 0.257 177 L C -0.878 176.132 176.870 0.233 0.000 1.048 177 L CA -0.721 54.272 54.840 0.255 0.000 0.869 177 L CB 1.688 43.909 42.059 0.270 0.000 1.482 177 L HN 0.533 nan 8.230 nan 0.000 0.408 178 S N -0.280 115.585 115.700 0.275 0.000 2.599 178 S HA 0.863 5.333 4.470 0.000 0.000 0.287 178 S C -1.220 173.620 174.600 0.401 0.000 1.105 178 S CA -0.561 57.811 58.200 0.286 0.000 0.899 178 S CB 1.823 65.159 63.200 0.227 0.000 1.100 178 S HN 0.915 nan 8.310 nan 0.000 0.482 179 S N 1.369 117.296 115.700 0.377 0.000 2.538 179 S HA 0.727 5.197 4.470 0.000 0.000 0.288 179 S C -0.875 174.013 174.600 0.479 0.000 1.108 179 S CA -0.557 57.901 58.200 0.430 0.000 0.971 179 S CB 0.998 64.456 63.200 0.429 0.000 1.041 179 S HN 0.807 nan 8.310 nan 0.000 0.483 180 S N 2.851 118.749 115.700 0.330 0.000 2.568 180 S HA 0.864 5.334 4.470 0.000 0.000 0.302 180 S C -0.869 173.576 174.600 -0.258 0.000 1.082 180 S CA -0.707 57.545 58.200 0.087 0.000 1.009 180 S CB 1.601 64.911 63.200 0.183 0.000 1.069 180 S HN 0.947 nan 8.310 nan 0.000 0.500 181 V N 1.541 121.079 119.914 -0.627 0.000 2.841 181 V HA 0.745 4.865 4.120 0.000 0.000 0.310 181 V C -1.090 174.714 176.094 -0.484 0.000 1.090 181 V CA -0.136 61.689 62.300 -0.791 0.000 0.930 181 V CB 2.374 33.247 31.823 -1.584 0.000 1.014 181 V HN 1.138 nan 8.190 nan 0.000 0.425 182 T N 5.767 120.131 114.554 -0.317 0.000 2.812 182 T HA 0.688 5.038 4.350 0.000 0.000 0.282 182 T C -0.617 173.984 174.700 -0.164 0.000 0.990 182 T CA -0.280 61.701 62.100 -0.199 0.000 0.960 182 T CB 1.302 70.113 68.868 -0.096 0.000 0.948 182 T HN 1.076 nan 8.240 nan 0.000 0.438 183 V N 1.691 121.526 119.914 -0.131 0.000 3.102 183 V HA 0.833 4.953 4.120 0.000 0.000 0.312 183 V C -3.088 173.002 176.094 -0.007 0.000 1.135 183 V CA -3.411 58.851 62.300 -0.063 0.000 1.022 183 V CB 1.658 33.456 31.823 -0.043 0.000 1.056 183 V HN 0.466 nan 8.190 nan 0.000 0.436 184 P HA 0.201 nan 4.420 nan 0.000 0.268 184 P C 0.966 178.312 177.300 0.077 0.000 1.204 184 P CA 0.371 63.493 63.100 0.037 0.000 0.768 184 P CB 1.092 32.811 31.700 0.032 0.000 0.842 185 S N 2.528 118.273 115.700 0.076 0.000 2.392 185 S HA -0.190 4.280 4.470 0.000 0.000 0.232 185 S C 1.835 176.497 174.600 0.104 0.000 1.041 185 S CA 2.229 60.495 58.200 0.109 0.000 1.026 185 S CB -0.766 62.480 63.200 0.076 0.000 0.845 185 S HN 0.638 nan 8.310 nan 0.000 0.465 186 S N 0.175 115.915 115.700 0.066 0.000 2.453 186 S HA -0.080 4.390 4.470 0.000 0.000 0.231 186 S C 1.872 176.500 174.600 0.047 0.000 1.005 186 S CA 1.400 59.626 58.200 0.043 0.000 0.949 186 S CB -1.001 62.215 63.200 0.027 0.000 0.774 186 S HN 0.761 nan 8.310 nan 0.000 0.510 187 T N -3.811 110.791 114.554 0.080 0.000 3.100 187 T HA 0.142 4.492 4.350 0.000 0.000 0.253 187 T C -0.171 174.622 174.700 0.156 0.000 1.118 187 T CA -0.352 61.804 62.100 0.093 0.000 1.058 187 T CB -0.415 68.508 68.868 0.093 0.000 0.953 187 T HN 0.589 nan 8.240 nan 0.000 0.515 188 W N 2.545 123.846 121.300 0.002 0.000 2.830 188 W HA 0.540 5.200 4.660 -0.000 0.000 0.335 188 W C -2.632 173.892 176.519 0.009 0.000 1.043 188 W CA -2.231 55.119 57.345 0.008 0.000 1.239 188 W CB 2.259 31.720 29.460 0.003 0.000 1.378 188 W HN -0.189 nan 8.180 nan 0.000 0.456 189 P HA 0.035 nan 4.420 nan 0.000 0.272 189 P C 1.007 178.039 177.300 -0.447 0.000 1.408 189 P CA 0.426 62.811 63.100 -1.191 0.000 0.996 189 P CB 0.532 31.421 31.700 -1.352 0.000 1.481 190 S N -0.514 115.044 115.700 -0.237 0.000 2.419 190 S HA -0.087 4.383 4.470 0.000 0.000 0.233 190 S C 0.674 175.241 174.600 -0.055 0.000 1.016 190 S CA 0.640 58.770 58.200 -0.116 0.000 0.974 190 S CB -0.614 62.547 63.200 -0.065 0.000 0.786 190 S HN 0.283 nan 8.310 nan 0.000 0.492 191 E N 1.174 121.367 120.200 -0.012 0.000 2.210 191 E HA 0.365 4.715 4.350 0.000 0.000 0.266 191 E C -1.064 175.617 176.600 0.135 0.000 0.883 191 E CA -0.573 55.861 56.400 0.057 0.000 0.761 191 E CB 1.752 31.500 29.700 0.080 0.000 1.156 191 E HN 0.065 nan 8.360 nan 0.000 0.412 192 T N 1.527 116.157 114.554 0.127 0.000 2.946 192 T HA 0.113 4.463 4.350 0.000 0.000 0.311 192 T C -0.112 174.744 174.700 0.259 0.000 1.063 192 T CA -0.023 62.191 62.100 0.190 0.000 1.139 192 T CB 0.398 69.341 68.868 0.125 0.000 0.994 192 T HN 0.101 nan 8.240 nan 0.000 0.547 193 V N 3.894 124.013 119.914 0.342 0.000 2.482 193 V HA 0.431 4.551 4.120 0.000 0.000 0.295 193 V C -0.026 176.258 176.094 0.317 0.000 1.026 193 V CA -0.716 61.773 62.300 0.315 0.000 0.856 193 V CB 2.047 34.004 31.823 0.223 0.000 1.001 193 V HN 1.017 nan 8.190 nan 0.000 0.424 194 T N 3.629 118.343 114.554 0.267 0.000 2.861 194 T HA 0.411 4.761 4.350 0.000 0.000 0.287 194 T C -0.234 174.424 174.700 -0.070 0.000 1.003 194 T CA -0.447 61.723 62.100 0.117 0.000 0.977 194 T CB 1.346 70.246 68.868 0.053 0.000 0.996 194 T HN 0.914 nan 8.240 nan 0.000 0.448 195 c N 2.848 121.191 118.600 -0.428 0.000 2.330 195 c HA 0.733 5.303 4.570 0.000 0.000 0.344 195 c C -0.116 173.663 174.090 -0.519 0.000 1.273 195 c CA -1.189 54.539 56.329 -1.001 0.000 1.879 195 c CB -1.070 40.510 42.510 -1.549 0.000 2.376 195 c HN 0.889 nan 8.230 nan 0.000 0.534 196 N N 2.133 120.559 118.700 -0.456 0.000 2.469 196 N HA 0.577 5.317 4.740 0.000 0.000 0.253 196 N C -0.983 174.366 175.510 -0.268 0.000 0.970 196 N CA -0.476 52.411 53.050 -0.271 0.000 0.940 196 N CB 1.746 40.124 38.487 -0.182 0.000 1.128 196 N HN 0.644 nan 8.380 nan 0.000 0.503 197 V N 1.056 120.834 119.914 -0.227 0.000 2.459 197 V HA 0.849 4.969 4.120 0.000 0.000 0.295 197 V C -0.113 175.889 176.094 -0.153 0.000 1.029 197 V CA -0.794 61.382 62.300 -0.207 0.000 0.874 197 V CB 1.259 32.949 31.823 -0.222 0.000 0.985 197 V HN 0.773 nan 8.190 nan 0.000 0.438 198 A N 2.924 125.663 122.820 -0.136 0.000 2.386 198 A HA 0.748 5.068 4.320 0.000 0.000 0.311 198 A C -0.812 176.741 177.584 -0.052 0.000 1.068 198 A CA -0.509 51.477 52.037 -0.086 0.000 0.743 198 A CB 1.211 20.163 19.000 -0.080 0.000 1.258 198 A HN 0.996 nan 8.150 nan 0.000 0.429 199 H N 3.771 122.750 119.070 -0.152 0.000 2.917 199 H HA 0.285 4.841 4.556 0.000 0.000 0.279 199 H C -2.429 172.844 175.328 -0.093 0.000 1.211 199 H CA -1.741 54.214 56.048 -0.155 0.000 1.534 199 H CB 1.785 31.448 29.762 -0.164 0.000 1.581 199 H HN 0.371 nan 8.280 nan 0.000 0.510 200 P HA -0.113 nan 4.420 nan 0.000 0.216 200 P C 1.439 178.580 177.300 -0.266 0.000 1.150 200 P CA 1.654 64.639 63.100 -0.193 0.000 0.837 200 P CB 0.251 31.863 31.700 -0.146 0.000 0.786 201 A N 0.108 122.645 122.820 -0.472 0.000 1.940 201 A HA -0.191 4.129 4.320 0.000 0.000 0.219 201 A C 2.164 179.593 177.584 -0.259 0.000 1.176 201 A CA 2.394 54.199 52.037 -0.387 0.000 0.631 201 A CB -1.427 17.297 19.000 -0.459 0.000 0.814 201 A HN 0.361 nan 8.150 nan 0.000 0.446 202 S N -2.150 113.377 115.700 -0.288 0.000 2.557 202 S HA 0.288 4.758 4.470 0.000 0.000 0.223 202 S C 0.506 175.106 174.600 0.000 0.000 0.969 202 S CA 0.717 58.913 58.200 -0.006 0.000 0.927 202 S CB -0.339 63.001 63.200 0.233 0.000 0.806 202 S HN 0.737 nan 8.310 nan 0.000 0.489 203 S N 1.099 116.767 115.700 -0.053 0.000 3.631 203 S HA -0.122 4.348 4.470 0.000 0.000 0.366 203 S C -0.040 174.555 174.600 -0.008 0.000 0.993 203 S CA 0.980 59.160 58.200 -0.033 0.000 1.167 203 S CB -2.130 61.055 63.200 -0.025 0.000 0.909 203 S HN 0.804 nan 8.310 nan 0.000 0.478 204 T N 1.647 116.206 114.554 0.008 0.000 2.863 204 T HA 0.605 4.955 4.350 0.000 0.000 0.285 204 T C -0.237 174.456 174.700 -0.012 0.000 1.009 204 T CA -0.719 61.388 62.100 0.012 0.000 0.989 204 T CB 1.863 70.759 68.868 0.046 0.000 1.004 204 T HN 0.193 nan 8.240 nan 0.000 0.455 205 K N 1.745 122.126 120.400 -0.031 0.000 2.471 205 K HA 0.704 5.024 4.320 0.000 0.000 0.252 205 K C -1.537 175.026 176.600 -0.062 0.000 0.938 205 K CA -0.713 55.542 56.287 -0.053 0.000 0.796 205 K CB 2.303 34.773 32.500 -0.050 0.000 1.161 205 K HN 0.302 nan 8.250 nan 0.000 0.425 206 V N 2.687 122.548 119.914 -0.088 0.000 2.577 206 V HA 0.313 4.433 4.120 0.000 0.000 0.303 206 V C -1.120 174.906 176.094 -0.114 0.000 1.042 206 V CA -0.951 61.293 62.300 -0.094 0.000 0.872 206 V CB 1.984 33.738 31.823 -0.113 0.000 0.998 206 V HN 0.714 nan 8.190 nan 0.000 0.423 207 D N 4.211 124.557 120.400 -0.091 0.000 2.344 207 D HA 0.458 5.098 4.640 0.000 0.000 0.239 207 D C -0.480 175.775 176.300 -0.075 0.000 1.064 207 D CA -0.553 53.389 54.000 -0.097 0.000 0.829 207 D CB 2.075 42.837 40.800 -0.064 0.000 1.129 207 D HN 0.235 nan 8.370 nan 0.000 0.506 208 K N 1.824 122.168 120.400 -0.094 0.000 2.394 208 K HA 0.248 4.568 4.320 0.000 0.000 0.260 208 K C -0.070 176.532 176.600 0.003 0.000 0.967 208 K CA -0.605 55.657 56.287 -0.041 0.000 0.855 208 K CB 2.481 34.951 32.500 -0.050 0.000 1.101 208 K HN 0.271 nan 8.250 nan 0.000 0.433 209 K N 4.383 124.815 120.400 0.054 0.000 2.258 209 K HA 0.228 4.548 4.320 0.000 0.000 0.284 209 K C -0.111 176.590 176.600 0.167 0.000 1.051 209 K CA -0.562 55.793 56.287 0.114 0.000 0.923 209 K CB 0.578 33.141 32.500 0.105 0.000 1.046 209 K HN 0.396 nan 8.250 nan 0.000 0.474 210 I N 6.437 127.152 120.570 0.242 0.000 2.379 210 I HA 0.074 4.244 4.170 0.000 0.000 0.290 210 I C 0.288 176.671 176.117 0.444 0.000 1.063 210 I CA -0.420 61.048 61.300 0.279 0.000 1.351 210 I CB 0.305 38.417 38.000 0.188 0.000 1.410 210 I HN 0.361 nan 8.210 nan 0.000 0.505 211 V N 5.383 125.511 119.914 0.356 0.000 2.815 211 V HA 0.675 4.795 4.120 0.000 0.000 0.314 211 V C -2.573 173.737 176.094 0.360 0.000 1.064 211 V CA -2.466 60.032 62.300 0.331 0.000 0.952 211 V CB 1.408 33.329 31.823 0.163 0.000 1.020 211 V HN 0.467 nan 8.190 nan 0.000 0.439 212 P HA 0.374 nan 4.420 nan 0.000 0.266 212 P C 0.239 177.632 177.300 0.155 0.000 1.195 212 P CA 0.203 63.439 63.100 0.226 0.000 0.768 212 P CB 0.364 32.059 31.700 -0.008 0.000 0.838 213 R N 0.339 120.932 120.500 0.155 0.000 4.153 213 R HA -0.040 4.300 4.340 0.000 0.000 0.128 213 R C -0.894 175.466 176.300 0.101 0.000 0.242 213 R CA 0.239 56.401 56.100 0.102 0.000 0.619 213 R CB -1.636 28.707 30.300 0.072 0.000 1.038 213 R HN 0.522 nan 8.270 nan 0.000 0.539 214 D N 0.000 120.447 120.400 0.078 0.000 6.856 214 D HA 0.000 4.640 4.640 0.000 0.000 0.175 214 D CA 0.000 54.040 54.000 0.066 0.000 0.868 214 D CB 0.000 40.826 40.800 0.044 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683